| SpectraBase Spectrum ID |
8PtduL9O8QJ |
| Name |
HexCer 16:3;2O/42:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1043.872834342 u |
| Formula |
C64H117NO9 |
| InChI |
InChI=1S/C64H117NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-58(68)63(72)65-56(55-73-64-62(71)61(70)60(69)59(54-66)74-64)57(67)52-50-48-46-44-42-14-12-10-8-6-4-2/h8,10,25-26,28-29,42,44,50,52,56-62,64,66-71H,3-7,9,11-24,27,30-41,43,45-49,51,53-55H2,1-2H3,(H,65,72)/b10-8+,26-25-,29-28-,44-42+,52-50+ |
| InChIKey |
GOZZVSUSVVVLNQ-LYERKYKENA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
